GENERAL INFO
Title:
000117161
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89736
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 24 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-811.542449759
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2053
-0.2580
1.1722
3.4227
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.3860
-111.2102
-116.2721
-1.0847
-5.7345
-3.2339
JOB
|
Energies
Energy
Value
Units
SCF Done:
-811.542404726
Eh
Zero-point correction
0.369819
Eh
Thermal correction to Energy
0.388749
Eh
Thermal correction to Enthalpy
0.389693
Eh
Thermal correction to Gibbs Free Energy
0.323668
Eh
Sum of electronic and zero-point Energies
-811.172585
Eh
Sum of electronic and thermal Energies
-811.153656
Eh
Sum of electronic and thermal Enthalpies
-811.152711
Eh
Sum of electronic and thermal Free Energies
-811.218737
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.5200
46.4766
70.4404
75.0208
103.2190
116.5922
158.1047
167.9169
187.3938
205.0545
224.6435
230.9966
239.0084
265.5237
290.3448
292.8738
312.0861
329.4470
334.2162
357.7934
371.5697
402.5003
420.5839
445.2552
478.6489
483.8954
535.0742
548.1998
568.1320
590.0888
597.7290
661.2063
702.6023
729.9035
739.9631
745.1644
785.5619
802.8538
826.6679
827.9746
881.2445
894.7534
896.1482
922.5594
930.2153
936.1976
943.4063
955.8637
960.0016
978.3599
986.7764
1002.4715
1017.0875
1020.5259
1050.2889
1062.7098
1074.8976
1098.3742
1112.5536
1112.9419
1125.2765
1138.9401
1154.1983
1156.1915
1176.8320
1183.5129
1196.1089
1204.1473
1209.1607
1226.9032
1253.9611
1255.6548
1266.1791
1268.8920
1273.9777
1278.6760
1303.6621
1310.4256
1329.0567
1345.6262
1376.2097
1385.1700
1392.5704
1399.2853
1429.6615
1444.2732
1455.4705
1459.9706
1461.3277
1467.0481
1468.3505
1474.0042
1480.6355
1482.8994
1485.4396
1493.1956
1500.9464
1592.3211
1610.4984
2941.4785
2965.0391
2967.3792
2971.8715
2972.7375
2978.1235
2987.3324
3018.9650
3038.7336
3046.1454
3055.5932
3057.0247
3061.9355
3066.8596
3067.2148
3069.9148
3078.9025
3081.2762
3086.7365
3124.7396
3136.3187
3158.4434
3172.1196
3568.7993
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2008
-0.4200
1.1369
3.4226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.6988
-110.3814
-117.2856
-0.1667
-6.0584
-2.3286
Report data
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